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SIAL-ZINC04820557

 MMsINC code: MMs03925985
Type: Neutral
Formula: C12H15NO7S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=126.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.318 g/mol  logS: -2.55856  SlogP: -0.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108371  Sterimol/B1: 2.81515  Sterimol/B2: 4.00819  Sterimol/B3: 4.07761
  Sterimol/B4: 5.93457  Sterimol/L: 12.9525 
 
 Surface and Volume Properties
  Accessible surface: 492.008  Positive charged surface: 299.11  Negative charged surface: 192.898  Volume: 258.875
  Hydrophobic surface: 246.894  Hydrophilic surface: 245.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.